RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0012531
RefMet name	6-Thioxanthine 5'-monophosphate
Systematic name	{[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-6-sulfanyl-9H-purin-9-yl)oxolan-2-yl]methoxy}phosphonic acid
Synonyms	PubChem Synonyms
Exact mass	380.019176 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C10H13N4O8PS	View other entries in RefMet with this formula
Molecular descriptors
Molfile	78630 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C10H13N4O8PS/c15-5-3(1-21-23(18,19)20)22-9(6(5)16)14-2-11-4-7(14)12-10(17)13-8(4)24/h2-3,5-6,9,15-16H,1H2,(H2,18,19,20)(H 2,12,13,17,24)/t3-,5-,6-,9-/m1/s1
InChIKey	WMRIOGFRJLQENF-UUOKFMHZSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C([C@@H]1[C@H]([C@H]([C@H](n2cnc3c2[nH]c(=O)[nH]c3=S)O1)O)O)OP(=O)(O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Nucleic acids
Main Class	Purines
Sub Class	Purine rNMP
Distribution of 6-Thioxanthine 5'-monophosphate in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting 6-Thioxanthine 5'-monophosphate
External Links
Pubchem CID	3081384
ChEBI ID	80612
KEGG ID	C16618
HMDB ID	HMDB0060418
EPA CompTox	DTXCID80219315
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving 6-Thioxanthine 5'-monophosphate

Rxn ID	KEGG Reaction	Enzyme
R08240	6-Thioinosine-5'-monophosphate + NAD+ + H2O <=> 6-Thioxanthine 5'-monophosphate + NADH + H+	6-thioinosine 5'-monophosphate:NAD+ oxidoreductase
R08244	6-Thioxanthine 5'-monophosphate + ATP + L-Glutamine + H2O <=> 6-Thioguanosine monophosphate + AMP + Diphosphate + L-Glutamate	6-thioxanthine 5'-monophosphate:L-glutamine amido-ligase (AMP-forming)

Table of KEGG human pathways containing 6-Thioxanthine 5'-monophosphate

Pathway ID	Human Pathway	# of reactions
hsa00983	Drug metabolism - other enzymes	2